5-but-3-enoxy-1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]pentan-2-ol

C14H26F2O6 — CID 155118937

IUPAC5-but-3-enoxy-1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]pentan-2-ol
SMILESC=CCCOCCCC(O)COCC(O)COCC(O)(F)F
InChIInChI=1S/C14H26F2O6/c1-2-3-6-20-7-4-5-12(17)8-21-9-13(18)10-22-11-14(15,16)19/h2,12-13,17-19H,1,3-11H2
InChIKeyOYEXBXKAVQTIIX-UHFFFAOYSA-N
MW328.35 g/mol
LogP0.70
Rot. Bonds15

About 5-but-3-enoxy-1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]pentan-2-ol

5-but-3-enoxy-1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]pentan-2-ol (PubChem CID 155118937) has the molecular formula C14H26F2O6 and a molecular weight of 328.35 g/mol. Its IUPAC name is 5-but-3-enoxy-1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]pentan-2-ol.

Molecular Properties

Compound Name5-but-3-enoxy-1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]pentan-2-ol
PubChem CID155118937
Molecular FormulaC14H26F2O6
Molecular Weight328.35 g/mol
Exact Mass328.17
IUPAC Name5-but-3-enoxy-1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]pentan-2-ol
SMILESC=CCCOCCCC(O)COCC(O)COCC(O)(F)F
InChIInChI=1S/C14H26F2O6/c1-2-3-6-20-7-4-5-12(17)8-21-9-13(18)10-22-11-14(15,16)19/h2,12-13,17-19H,1,3-11H2
InChIKeyOYEXBXKAVQTIIX-UHFFFAOYSA-N
XLogP0.70
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-enoxy-1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]pentan-2-ol?
The IUPAC name of 5-but-3-enoxy-1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]pentan-2-ol (CID 155118937) is 5-but-3-enoxy-1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]pentan-2-ol.
What is the SMILES notation for 5-but-3-enoxy-1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]pentan-2-ol?
The canonical SMILES for 5-but-3-enoxy-1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]pentan-2-ol is C=CCCOCCCC(O)COCC(O)COCC(O)(F)F.
What is the InChIKey of 5-but-3-enoxy-1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]pentan-2-ol?
The InChIKey is OYEXBXKAVQTIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2O6/c1-2-3-6-20-7-4-5-12(17)8-21-9-13(18)10-22-11-14(15,16)19/h2,12-13,17-19H,1,3-11H2.
What are the key properties of 5-but-3-enoxy-1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]pentan-2-ol?
5-but-3-enoxy-1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]pentan-2-ol has a molecular weight of 328.35 g/mol, XLogP of 0.70, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enoxy-1-[3-(2,2-difluoro-2-hydroxyethoxy)-2-hydroxypropoxy]pentan-2-ol is sourced from PubChem (CID 155118937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).